1-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 17117
• Molecular Formular: C10H7FN2O
• Molecular Mass: 190.1737832
• Monoisotopic Mass: 190.05424107
• SMILES: n1(c2ccc(cc2)F)cc(cn1)C=O
• Canonical SMILES: O=Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C10H7FN2O/c11-9-1-3-10(4-2-9)13-6-8(7-14)5-12-13/h1-7H
• InChIKey: OTZFOHVFXOKYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(4-fluorophenyl)pyrazole-4-carbaldehyde
• Synonyms: 1-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde; 1-(4-Fluorophenyl)-1H-pyrazole-4-carboxaldehyde; 1-(4-Fluoro-phenyl)-1H-pyrazole-4-carbaldehyde; 1-(4-氟苯基)-1H-吡唑-4-甲醛

Database IDs

• CAS Number: 890652-03-6
• MDL Number: MFCD05864516
• PubChem SID: 160980424
• PubChem CID: 3159607

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9142599
• LogD (pH = 7.4): 1.9142685
• Log P: 1.9142686
• Molar Refractivity: 51.2201 cm^3
• Polarizability: 18.971804 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.36

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 99%